[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 2,4-dichlorobenzoate

C23H13Cl2F3N2O3 — CID 2768614

IUPAC[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 2,4-dichlorobenzoate
SMILESO=C(ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H13Cl2F3N2O3/c24-15-8-9-16(18(25)11-15)22(32)33-29-20-17-6-1-2-7-19(17)30(21(20)31)12-13-4-3-5-14(10-13)23(26,27)28/h1-11H,12H2
InChIKeyOHAUXBKPCLEXEQ-UHFFFAOYSA-N
MW493.27 g/mol
LogP6.12
Rot. Bonds4

About [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 2,4-dichlorobenzoate

[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 2,4-dichlorobenzoate (PubChem CID 2768614) has the molecular formula C23H13Cl2F3N2O3 and a molecular weight of 493.27 g/mol. Its IUPAC name is [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 2,4-dichlorobenzoate
PubChem CID2768614
Molecular FormulaC23H13Cl2F3N2O3
Molecular Weight493.27 g/mol
Exact Mass492.03
IUPAC Name[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 2,4-dichlorobenzoate
SMILESO=C(ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H13Cl2F3N2O3/c24-15-8-9-16(18(25)11-15)22(32)33-29-20-17-6-1-2-7-19(17)30(21(20)31)12-13-4-3-5-14(10-13)23(26,27)28/h1-11H,12H2
InChIKeyOHAUXBKPCLEXEQ-UHFFFAOYSA-N
XLogP6.12
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.27
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 2,4-dichlorobenzoate?
The IUPAC name of [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 2,4-dichlorobenzoate (CID 2768614) is [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 2,4-dichlorobenzoate.
What is the SMILES notation for [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 2,4-dichlorobenzoate?
The canonical SMILES for [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 2,4-dichlorobenzoate is O=C(ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc(Cl)cc1Cl.
What is the InChIKey of [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 2,4-dichlorobenzoate?
The InChIKey is OHAUXBKPCLEXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2F3N2O3/c24-15-8-9-16(18(25)11-15)22(32)33-29-20-17-6-1-2-7-19(17)30(21(20)31)12-13-4-3-5-14(10-13)23(26,27)28/h1-11H,12H2.
What are the key properties of [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 2,4-dichlorobenzoate?
[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 2,4-dichlorobenzoate has a molecular weight of 493.27 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 2,4-dichlorobenzoate is sourced from PubChem (CID 2768614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).